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ENAMINE-ZINC03525238

 MMsINC code: MMs01491277
Type: Neutral
Formula: C18H17ClN4O6S
SMILES:   Clc1cc(\C=N\NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2)c(O)c([N+](=O)[
O-])c1
InChI:   InChI=1/C18H17ClN4O6S/c19-14-8-13(17(24)16(10-14)23(26)27)11-20-21-18(25)12-4-3-5-15(9-12)30(28,29)22-6-1-2-7-22/h3-5,8-11,24H,1-2,6-7H2,(H,21,25)/b20-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.875 g/mol  logS: -5.16666  SlogP: 2.5022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432757  Sterimol/B1: 2.49006  Sterimol/B2: 4.08782  Sterimol/B3: 4.28989
  Sterimol/B4: 8.21982  Sterimol/L: 19.923 
 
 Surface and Volume Properties
  Accessible surface: 678.711  Positive charged surface: 339.758  Negative charged surface: 338.953  Volume: 368.25
  Hydrophobic surface: 450.737  Hydrophilic surface: 227.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.